CID 491300

L-tryptophan, n-[[2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]-5-hydroxy-

Structural Information

Molecular Formula
C23H18N4O5
SMILES
C1=CC2=C(C=C1C(=O)N[C@@H](CC3=CNC4=C3C=C(C=C4)O)C(=O)O)NC(=N2)C5=COC=C5
InChI
InChI=1S/C23H18N4O5/c28-15-2-4-17-16(9-15)14(10-24-17)8-20(23(30)31)27-22(29)12-1-3-18-19(7-12)26-21(25-18)13-5-6-32-11-13/h1-7,9-11,20,24,28H,8H2,(H,25,26)(H,27,29)(H,30,31)/t20-/m0/s1
InChIKey
SQJMPELZWVVXTD-FQEVSTJZSA-N
Compound name
(2S)-2-[[2-(furan-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.12772 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13500 193.5
[M+Na]+ 453.11694 200.3
[M-H]- 429.12044 200.0
[M+NH4]+ 448.16154 201.6
[M+K]+ 469.09088 196.1
[M+H-H2O]+ 413.12498 186.5
[M+HCOO]- 475.12592 209.3
[M+CH3COO]- 489.14157 201.9
[M+Na-2H]- 451.10239 192.6
[M]+ 430.12717 196.2
[M]- 430.12827 196.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.